N-[(2R)-3-cyclohexyl-1-[[4-(2,6-dimethylanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide

C33H44N4O6 — CID 67326160

About N-[(2R)-3-cyclohexyl-1-[[4-(2,6-dimethylanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide

N-[(2R)-3-cyclohexyl-1-[[4-(2,6-dimethylanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide (PubChem CID 67326160) has the molecular formula C33H44N4O6 and a molecular weight of 592.74 g/mol. Its IUPAC name is N-[(2R)-3-cyclohexyl-1-[[4-(2,6-dimethylanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-cyclohexyl-1-[[4-(2,6-dimethylanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
• PubChem CID: 67326160
• Molecular Formula: C33H44N4O6
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.33
• IUPAC Name: N-[(2R)-3-cyclohexyl-1-[[4-(2,6-dimethylanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
• SMILES: Cc1cccc(C)c1NC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@@H](CC1CCCCC1)NC(=O)N1CCOCC1
• InChI: InChI=1S/C33H44N4O6/c1-23-10-9-11-24(2)29(23)36-32(40)30(38)28(22-43-21-26-14-7-4-8-15-26)34-31(39)27(20-25-12-5-3-6-13-25)35-33(41)37-16-18-42-19-17-37/h4,7-11,14-15,25,27-28H,3,5-6,12-13,16-22H2,1-2H3,(H,34,39)(H,35,41)(H,36,40)/t27-,28?/m1/s1
• InChIKey: NZRDVNVFWBUEBF-QXPUDEPPSA-N
• XLogP: 3.89
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-cyclohexyl-1-[[4-(2,6-dimethylanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide?

The IUPAC name of N-[(2R)-3-cyclohexyl-1-[[4-(2,6-dimethylanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide (CID 67326160) is N-[(2R)-3-cyclohexyl-1-[[4-(2,6-dimethylanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide.

What is the SMILES notation for N-[(2R)-3-cyclohexyl-1-[[4-(2,6-dimethylanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide?

The canonical SMILES for N-[(2R)-3-cyclohexyl-1-[[4-(2,6-dimethylanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide is Cc1cccc(C)c1NC(=O)C(=O)C(COCc1ccccc1)NC(=O)[C@@H](CC1CCCCC1)NC(=O)N1CCOCC1.

What is the InChIKey of N-[(2R)-3-cyclohexyl-1-[[4-(2,6-dimethylanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide?

The InChIKey is NZRDVNVFWBUEBF-QXPUDEPPSA-N. The full InChI is InChI=1S/C33H44N4O6/c1-23-10-9-11-24(2)29(23)36-32(40)30(38)28(22-43-21-26-14-7-4-8-15-26)34-31(39)27(20-25-12-5-3-6-13-25)35-33(41)37-16-18-42-19-17-37/h4,7-11,14-15,25,27-28H,3,5-6,12-13,16-22H2,1-2H3,(H,34,39)(H,35,41)(H,36,40)/t27-,28?/m1/s1.

What are the key properties of N-[(2R)-3-cyclohexyl-1-[[4-(2,6-dimethylanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide?

N-[(2R)-3-cyclohexyl-1-[[4-(2,6-dimethylanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide has a molecular weight of 592.74 g/mol, XLogP of 3.89, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-cyclohexyl-1-[[4-(2,6-dimethylanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 67326160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).